CID 86576380

[(1s)-1-benzyl-2-oxo-2-[[3-[4-(trifluoromethoxy)phenyl]-2-(trimethyl[?]yl)propyl]amino]ethyl]ammonium chloride

Structural Information

Molecular Formula
C29H36BF3N2O4
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CC4=CC=C(C=C4)OC(F)(F)F)CNC(=O)[C@H](CC5=CC=CC=C5)N
InChI
InChI=1S/C29H36BF3N2O4/c1-27(2)20-15-24(27)28(3)25(16-20)38-30(39-28)21(13-19-9-11-22(12-10-19)37-29(31,32)33)17-35-26(36)23(34)14-18-7-5-4-6-8-18/h4-12,20-21,23-25H,13-17,34H2,1-3H3,(H,35,36)/t20-,21?,23+,24-,25+,28-/m1/s1
InChIKey
NZQZCEXALAIESB-ALRBHBQSSA-N
Compound name
(2S)-2-amino-3-phenyl-N-[3-[4-(trifluoromethoxy)phenyl]-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.27203 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27931 243.9
[M+Na]+ 567.26125 243.1
[M-H]- 543.26475 246.0
[M+NH4]+ 562.30585 248.0
[M+K]+ 583.23519 244.9
[M+H-H2O]+ 527.26929 228.1
[M+HCOO]- 589.27023 245.0
[M+CH3COO]- 603.28588 258.3
[M+Na-2H]- 565.24670 242.3
[M]+ 544.27148 252.3
[M]- 544.27258 252.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.